GENERAL INFO

Title: 000103020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -482.249255033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5906 0.2902 -0.7600 1.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1644 -71.0018 -72.1645 -0.0317 -1.2740 -2.0730

JOB |

Energies

Energy Value Units
SCF Done: -482.249273703 Eh
Zero-point correction 0.235097 Eh
Thermal correction to Energy 0.245467 Eh
Thermal correction to Enthalpy 0.246411 Eh
Thermal correction to Gibbs Free Energy 0.198683 Eh
Sum of electronic and zero-point Energies -482.014177 Eh
Sum of electronic and thermal Energies -482.003806 Eh
Sum of electronic and thermal Enthalpies -482.002862 Eh
Sum of electronic and thermal Free Energies -482.050591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5904 0.3536 -0.7326 1.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3323 -70.6817 -72.5091 0.0332 -1.1421 -1.9453

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